precursor

Showing entry for Thunberginol C

Identification

PhytoHub ID
PHUB001904
Name
Thunberginol C
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
147517-06-4
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
InChI Key
WMAITHDYVBQITD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2
SMILES
OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e-01 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
2.14
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.61840000000001
Polarizability
27.08649670010925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.010856615539103
pKa (strongest acidic)
8.459881804053804
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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